4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine

C17H14ClN5OS2 — CID 133408272

IUPAC4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(Sc3nnc(COc4ccc(Cl)cc4)n3C)ncnc2s1
InChIInChI=1S/C17H14ClN5OS2/c1-10-7-13-15(25-10)19-9-20-16(13)26-17-22-21-14(23(17)2)8-24-12-5-3-11(18)4-6-12/h3-7,9H,8H2,1-2H3
InChIKeyXQHFUYVLSJYEPG-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.51
Rot. Bonds5

About 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine

4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine (PubChem CID 133408272) has the molecular formula C17H14ClN5OS2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
PubChem CID133408272
Molecular FormulaC17H14ClN5OS2
Molecular Weight403.92 g/mol
Exact Mass403.03
IUPAC Name4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(Sc3nnc(COc4ccc(Cl)cc4)n3C)ncnc2s1
InChIInChI=1S/C17H14ClN5OS2/c1-10-7-13-15(25-10)19-9-20-16(13)26-17-22-21-14(23(17)2)8-24-12-5-3-11(18)4-6-12/h3-7,9H,8H2,1-2H3
InChIKeyXQHFUYVLSJYEPG-UHFFFAOYSA-N
XLogP4.51
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
CID 133427085
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78763809
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 18270874
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176636
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
4-(1-benzyltetrazol-5-yl)sulfanyl-6-methylthieno[2,3-d]pyrimidine
CID 133408075
3-[(4-chlorophenoxy)methyl]-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 112785222
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine (CID 133408272) is 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine is Cc1cc2c(Sc3nnc(COc4ccc(Cl)cc4)n3C)ncnc2s1.
What is the InChIKey of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is XQHFUYVLSJYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS2/c1-10-7-13-15(25-10)19-9-20-16(13)26-17-22-21-14(23(17)2)8-24-12-5-3-11(18)4-6-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 403.92 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 133408272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).